(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione

C26H26BrCl2NO4S — CID 126131252

About (5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126131252) has the molecular formula C26H26BrCl2NO4S and a molecular weight of 599.37 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126131252
• Molecular Formula: C26H26BrCl2NO4S
• Molecular Weight: 599.37 g/mol
• Exact Mass: 597.01
• IUPAC Name: (5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C26H26BrCl2NO4S/c1-2-33-22-12-18(10-19(27)24(22)34-15-17-8-9-20(28)21(29)11-17)13-23-25(31)30(26(32)35-23)14-16-6-4-3-5-7-16/h8-13,16H,2-7,14-15H2,1H3/b23-13+
• InChIKey: CLPCUHZRTARLPF-YDZHTSKRSA-N
• XLogP: 8.35
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.37
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione (CID 126131252) is (5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of (5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is CLPCUHZRTARLPF-YDZHTSKRSA-N. The full InChI is InChI=1S/C26H26BrCl2NO4S/c1-2-33-22-12-18(10-19(27)24(22)34-15-17-8-9-20(28)21(29)11-17)13-23-25(31)30(26(32)35-23)14-16-6-4-3-5-7-16/h8-13,16H,2-7,14-15H2,1H3/b23-13+.

What are the key properties of (5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione?

(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 599.37 g/mol, XLogP of 8.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126131252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).